MMsINC Database Search


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MMsINC code: MMs02700568

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1cc2cc(ncc2cc1OCC)Nc1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-3-22-17-10-14-12-19(21-16-8-6-5-7-9-16)20-13-15(14)11-18(17)23-4-2/h5-13H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2709 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.69138	SlogP: 4.7758	Reactive groups: 0

Topological Properties
Globularity: 0.0183218	Sterimol/B1: 2.57248	Sterimol/B2: 2.69257	Sterimol/B3: 2.9094
Sterimol/B4: 9.30707	Sterimol/L: 16.5697

Surface and Volume Properties
Accessible surface: 603.595	Positive charged surface: 407.244	Negative charged surface: 184.462	Volume: 310.375
Hydrophobic surface: 517.681	Hydrophilic surface: 85.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.